Sunday, September 05, 2010

Handbook of Chemoinformatics Algorithms

As I was originally waiting for an actual copy inbox, which I still have not received, I had not blogged about it, but earlier this year the book "Handbook of Chemoinformatics Algorithms" by Jean-Loup Faulon and Andreas Bender got released for which I wrote a chapter on 3D molecular representation. Just wanted you to know.

The full list of chapters is: Representing 2D Chemical Structures with Molecular Graphs, Algorithms to Store and Retrieve 2D Chemical Structures, 3D Molecular Representations, Molecular Descriptors, Ligand- and Structure-Based Virtual Screening, Predictive Quantitative Structure–Activity Relationships Modeling: Data Preparation and the General Modeling Workflow, Predictive Quantitative Structure–Activity Relationships Modeling: Development and Validation of QSAR Models, Structure Enumeration and Sampling, Computer-Aided Molecular Design: Inverse Design, Computer-Aided Molecular Design: De Novo Design, Reaction Network Generation, Open Source Chemoinformatics Software and Database Technologies, Sequence Alignment Algorithms: Applications to Glycans, Trees, and Tree-Like Structures, Machine Learning-Based Bioinformatics Algorithms: Application to Chemicals, Using Systems Biology Techniques to Determine Metabolic Fluxes and Metabolite Pool Sizes.

This makes it a quite interesting read, I think. Let's hope the publisher gets me my copy soon.


  1. Seems interesting, I will try to check it. Do you know if the chapter about how to retrieve 2d structures include an exhaustive review of similarity methods such as fingerprints? Thanks, regards!

  2. Dunno, is I do not have a copy yet. Milind Misra and Jean-Loup Faulon have written Chapter 2, so you could ask them. But from the index, which you can also browse on Amazon, it seems the fingerprints are mostly discussed in Chapter 4, by Nikolas Fechner, Georg Hinselmann, and Joerg Wegner.